N-(3-acetylphenyl)cyclopropanecarboxamide

• ChemBase ID: 27450
• Molecular Formular: C12H13NO2
• Molecular Mass: 203.23712
• Monoisotopic Mass: 203.09462866
• SMILES: C(=O)(C1CC1)Nc1cc(C(=O)C)ccc1
• Canonical SMILES: O=C(C1CC1)Nc1cccc(c1)C(=O)C
• InChI: InChI=1S/C12H13NO2/c1-8(14)10-3-2-4-11(7-10)13-12(15)9-5-6-9/h2-4,7,9H,5-6H2,1H3,(H,13,15)
• InChIKey: LORAACNFGHERHZ-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: N-(3-acetylphenyl)cyclopropanecarboxamide
• IUPAC Traditional name: N-(3-acetylphenyl)cyclopropanecarboxamide
• Synonyms: N-(3-Acetylphenyl)cyclopropanecarboxamide

Database IDs

• MDL Number: MFCD01025431
• PubChem SID: 160990757
• PubChem CID: 673709

CALCULATED PROPERTIES

• Acid pKa: 13.722675
• H Acceptors: 2
• H Donor: 1
• LogD (pH = 5.5): 1.5483999
• LogD (pH = 7.4): 1.5483997
• Log P: 1.5483999
• Molar Refractivity: 58.723 cm^3
• Polarizability: 21.895653 Å^3
• Polar Surface Area: 46.17 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Safety Information

• Storage Warning: IRRITANT
• TSCA Listed: false